N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide

C17H27BrN4O — CID 111152026

IUPACN-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H27BrN4O/c1-4-6-10-20-17(19-5-2)21-11-9-16(23)22-15-8-7-14(18)12-13(15)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyZPTZMDIJDOUWTM-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.44
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide

N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide (PubChem CID 111152026) has the molecular formula C17H27BrN4O and a molecular weight of 383.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
PubChem CID111152026
Molecular FormulaC17H27BrN4O
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H27BrN4O/c1-4-6-10-20-17(19-5-2)21-11-9-16(23)22-15-8-7-14(18)12-13(15)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyZPTZMDIJDOUWTM-UHFFFAOYSA-N
XLogP3.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111234464
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111629478
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109473504

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide (CID 111152026) is N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide is CCCC/N=C(\NCC)NCCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide?
The InChIKey is ZPTZMDIJDOUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O/c1-4-6-10-20-17(19-5-2)21-11-9-16(23)22-15-8-7-14(18)12-13(15)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide?
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide has a molecular weight of 383.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 111152026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).